Compound Detail
CHEMBL2442947
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Basic Information
| ChEMBL ID | CHEMBL2442947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAUIRSVJXOFAOO-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
5.30
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.97
Ki 2 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase CHEMBL5189 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Sialidase CHEMBL5189 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase | Ki | = | 1020.0 | nM | 5.99 | Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-meth... | 24054487 |
| Sialidase | IC50 | = | 1070.0 | nM | 5.97 | Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-a... | 24054487 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate... | 26704263 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 2500.0 | nM | 5.6 | Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosph... | 26704263 |
| RAW264.7 | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells incuba... | 31403786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24054487 | 10.1016/j.bmc.2013.08.049 | Sialidase | 3 |
| 26704263 | 10.1016/j.bmcl.2015.12.021 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | RAW264.7 | 2 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Micrococcus luteus | 1 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Streptococcus mutans | 1 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Staphylococcus epidermidis | 1 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Bacillus cereus | 1 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Staphylococcus aureus | 1 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Salmonella typhimurium | 1 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Pseudomonas aeruginosa | 1 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Escherichia coli | 1 |
| 31403786 | 10.1021/acs.jnatprod.9b00216 | Shigella flexneri | 1 |
Data from ChEMBL 36 via Core Engine